2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide

C18H15F4N5O2S — CID 171347671

IUPAC2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(C(N)=O)cs1
InChIInChI=1S/C18H15F4N5O2S/c19-10-5-8(1-2-9(10)18(20,21)22)11-3-4-12(25-11)16(29)26-13(6-23)17-27-14(7-30-17)15(24)28/h1-5,7,13,25H,6,23H2,(H2,24,28)(H,26,29)/t13-/m1/s1
InChIKeyGOLOIYFALFNYGX-CYBMUJFWSA-N
MW441.41 g/mol
LogP2.82
Rot. Bonds6

About 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide

2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 171347671) has the molecular formula C18H15F4N5O2S and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID171347671
Molecular FormulaC18H15F4N5O2S
Molecular Weight441.41 g/mol
Exact Mass441.09
IUPAC Name2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(C(N)=O)cs1
InChIInChI=1S/C18H15F4N5O2S/c19-10-5-8(1-2-9(10)18(20,21)22)11-3-4-12(25-11)16(29)26-13(6-23)17-27-14(7-30-17)15(24)28/h1-5,7,13,25H,6,23H2,(H2,24,28)(H,26,29)/t13-/m1/s1
InChIKeyGOLOIYFALFNYGX-CYBMUJFWSA-N
XLogP2.82
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide (CID 171347671) is 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide is NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(C(N)=O)cs1.
What is the InChIKey of 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GOLOIYFALFNYGX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15F4N5O2S/c19-10-5-8(1-2-9(10)18(20,21)22)11-3-4-12(25-11)16(29)26-13(6-23)17-27-14(7-30-17)15(24)28/h1-5,7,13,25H,6,23H2,(H2,24,28)(H,26,29)/t13-/m1/s1.
What are the key properties of 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-amino-1-[[5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171347671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).